1-(2-fluorophenyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 821819
• 分子式: C20H19FN2O2
• 平均质量: 338.3754632
• 单一同位素质量: 338.14305608
• SMILES: C1(CC1)(C(=O)NCc1[nH]c2c(c1)cc(cc2)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C20H19FN2O2/c1-25-15-6-7-18-13(11-15)10-14(23-18)12-22-19(24)20(8-9-20)16-4-2-3-5-17(16)21/h2-7,10-11,23H,8-9,12H2,1H3,(H,22,24)
• InChIKey: YFTWEVGYRHWVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.26492
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3912692
• LogD (pH = 7.4): 3.3912687
• Log P: 3.3912692
• 摩尔折射率: 93.614 cm^3
• 极化性: 36.968826 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.41
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 5